ChemSpider 2D Image | (1S,3R,4R,4aS,8S,8aR)-8-[(2E)-3-Acetoxy-2-propenoyl]-3,8-dimethyl-7-[(2R)-2-octanyl]-5-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4,6-triyl triacetate | C31H44O10

(1S,3R,4R,4aS,8S,8aR)-8-[(2E)-3-Acetoxy-2-propenoyl]-3,8-dimethyl-7-[(2R)-2-octanyl]-5-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4,6-triyl triacetate

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID9932576

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3R,4R,4aS,8S,8aR)-8-[(2E)-3-Acetoxy-2-propenoyl]-3,8-dimethyl-7-[(2R)-2-octanyl]-5-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalene-1,4,6-triyl triacetate [ACD/IUPAC Name]
(1S,3R,4R,4aS,8S,8aR)-8-[(2E)-3-Acetoxy-2-propenoyl]-3,8-dimethyl-7-[(2R)-2-octanyl]-5-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalin-1,4,6-triyl-triacetat [German] [ACD/IUPAC Name]
1(4H)-Naphthalenone, 2,5,8-tris(acetyloxy)-4-[(2E)-3-(acetyloxy)-1-oxo-2-propen-1-yl]-4a,5,6,7,8,8a-hexahydro-4,7-dimethyl-3-[(1R)-1-methylheptyl]-, (4S,4aR,5S,7R,8R,8aS)- [ACD/Index Name]
Triacétate de (1S,3R,4R,4aS,8S,8aR)-8-[(2E)-3-acétoxy-2-propenoyl]-3,8-diméthyl-7-[(2R)-2-octanyl]-5-oxo-1,2,3,4,4a,5,8,8a-octahydronaphtalène-1,4,6-triyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 651.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 268.7±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42162.43
ACD/KOC (pH 5.5): 71138.49
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42162.43
ACD/KOC (pH 7.4): 71138.49
Polar Surface Area: 139 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 492.9±5.0 cm3

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